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Abstract
Understanding how a solvent affects the quantum mechanics and reactivity of the chemical bonds of dissolved solutes is of fundamental importance to chemistry. To explore condensed-phase effects on a simple molecular solute, we have studied the six-dimensional two-electron wave function of the bonding electrons of the Na2 molecule in liquid argon via mixed quantum/classical simulation. We find that even though Ar is an apolar liquid, solvent interactions produce dipole moments on Na2 that can reach magnitudes over 1.4 D. These interactions also change the selection rules, induce significant motional-narrowing, and cause a large (26 cm−1) blue shift of the dimer’s vibrational spectrum relative to that in the gas phase. These effects cannot be captured via classical simulation, highlighting the importance of quantum many-body effects.
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